smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(c1ccc(OC)cc1)C(C)(C)C(=O)[O-] ZINC000003850107 187302651 /nfs/dbraw/zinc/30/26/51/187302651.db2.gz PJTMWQATEWNZNF-UHFFFAOYSA-N -1 0 220.268 2.819 40 30 BFEBRM O=C([O-])c1cc(/N=C/c2ccccc2)ccc1O ZINC000004991249 346256225 /nfs/dbraw/zinc/25/62/25/346256225.db2.gz RMAGTALKFJVYHQ-OQLLNIDSSA-N -1 0 241.246 2.841 40 30 BFEBRM C=CCc1c(C)nc(Nc2ccccc2)[nH]c1=O ZINC000009939329 346745994 /nfs/dbraw/zinc/74/59/94/346745994.db2.gz WEMZQFDEKKTXHP-UHFFFAOYSA-N -1 0 241.294 2.550 40 30 BFEBRM C=CCn1cc(C(C)(C)C)cc1C(=O)[O-] ZINC000078404939 187912005 /nfs/dbraw/zinc/91/20/05/187912005.db2.gz KDKGDJQXKXMFIM-UHFFFAOYSA-N -1 0 207.273 2.670 40 30 BFEBRM C[C@]12CC[C@H](C/C1=N\O)[C@]2(C)CCC(=O)[O-] ZINC000109561043 369496262 /nfs/dbraw/zinc/49/62/62/369496262.db2.gz JNIZOMYFBBJLFI-QQZGSKAPSA-N -1 0 225.288 2.508 40 30 BFEBRM CCCCCCCC[C@H](O)CC(=O)[O-] ZINC000002558055 371583890 /nfs/dbraw/zinc/58/38/90/371583890.db2.gz FARPMBPKLYEDIL-JTQLQIEISA-N -1 0 202.294 2.573 40 30 BFEBRM O=C(/C=C\c1ccc(O)cc1)c1ccccc1[O-] ZINC000013483574 181848340 /nfs/dbraw/zinc/84/83/40/181848340.db2.gz FGPJTMCJNPRZGF-YFHOEESVSA-N -1 0 240.258 2.994 40 30 BFEBRM O=C([O-])C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000012416419 384935994 /nfs/dbraw/zinc/93/59/94/384935994.db2.gz MNASQCXSZQNYJN-RQOWECAXSA-N -1 0 245.061 2.660 40 30 BFEBRM CC(C)c1[n-]c(=O)c(Br)cc1C#N ZINC000096510630 385246083 /nfs/dbraw/zinc/24/60/83/385246083.db2.gz MWWJSGXHOOEHDP-UHFFFAOYSA-N -1 0 241.088 2.545 40 30 BFEBRM C[C@@]12CC[C@@H](C/C1=N\O)[C@]2(C)CCC(=O)[O-] ZINC000252505284 388379117 /nfs/dbraw/zinc/37/91/17/388379117.db2.gz JNIZOMYFBBJLFI-QYJJDJLUSA-N -1 0 225.288 2.508 40 30 BFEBRM O=C(/C=C\c1cccnc1)c1ccccc1[O-] ZINC000013154312 388729976 /nfs/dbraw/zinc/72/99/76/388729976.db2.gz CRWNZUBUBIULHB-FPLPWBNLSA-N -1 0 225.247 2.683 40 30 BFEBRM Cc1cc(Cl)ccc1[C@@H](S)C(=O)[O-] ZINC000004362794 178069581 /nfs/dbraw/zinc/06/95/81/178069581.db2.gz IMQXZNCGDOEWNI-MRVPVSSYSA-N -1 0 216.689 2.704 40 30 BFEBRM O=C([O-])c1ccccc1/C=N/N1CCCCCC1 ZINC000001631179 342706460 /nfs/dbraw/zinc/70/64/60/342706460.db2.gz DYZZVFLQWYKPIO-RVDMUPIBSA-N -1 0 246.310 2.595 40 30 BFEBRM CCCCCCCCC[C@H](O)C(=O)[O-] ZINC000002558057 342724017 /nfs/dbraw/zinc/72/40/17/342724017.db2.gz MNRBGFKCVTVNBA-JTQLQIEISA-N -1 0 202.294 2.573 40 30 in-man BFEBRM N#Cc1c([O-])ccc(Cl)c1Br ZINC000258329704 187234164 /nfs/dbraw/zinc/23/41/64/187234164.db2.gz BDPLXONWTACQMR-UHFFFAOYSA-N -1 0 232.464 2.680 40 30 BFEBRM O=C([O-])c1ccccc1NN=Cc1ccccc1 ZINC000031613704 343221852 /nfs/dbraw/zinc/22/18/52/343221852.db2.gz JWHPRNIQGLRBPH-GDNBJRDFSA-N -1 0 240.262 2.831 40 30 BFEBRM N#C[C@H](Cc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000585656348 345468483 /nfs/dbraw/zinc/46/84/83/345468483.db2.gz XELAKGFOSHQOKP-ZETCQYMHSA-N -1 0 244.077 2.760 40 30 BFEBRM Cc1cccnc1/N=C\c1ccccc1C(=O)[O-] ZINC000012410182 179360232 /nfs/dbraw/zinc/36/02/32/179360232.db2.gz HQVXBERCHJCQAF-SXGWCWSVSA-N -1 0 240.262 2.839 40 30 BFEBRM CCCCCC/C=C\C[C@@H](O)CC(=O)[O-] ZINC000085845757 349330914 /nfs/dbraw/zinc/33/09/14/349330914.db2.gz GZUALOWLHSCENG-SKVAFPRGSA-N -1 0 214.305 2.739 40 30 biogenic,in-vitro BFEBRM CC(C)(C)c1[n-]c(=O)c(Cl)cc1C#N ZINC000096510626 188321788 /nfs/dbraw/zinc/32/17/88/188321788.db2.gz MVOYJDOCJYIBEY-UHFFFAOYSA-N -1 0 210.664 2.610 40 30 BFEBRM O=C([O-])c1ccc(/C=N\N2CCCCCC2)cc1 ZINC000031659205 182563823 /nfs/dbraw/zinc/56/38/23/182563823.db2.gz UHJOUUWLRXZOND-PTNGSMBKSA-N -1 0 246.310 2.595 40 30 BFEBRM O/N=C(/c1ccc(O)cc1O)C1CCCCC1 ZINC000005943963 384136831 /nfs/dbraw/zinc/13/68/31/384136831.db2.gz YBVACPOFWWVVIC-BUHFOSPRSA-N -1 0 235.283 2.856 40 30 BFEBRM Cc1cc(C(=O)[O-])ccc1/N=C/c1cccn1C ZINC000409102793 385478741 /nfs/dbraw/zinc/47/87/41/385478741.db2.gz UDHFSVTWEZMDGI-OQLLNIDSSA-N -1 0 242.278 2.782 40 30 BFEBRM C=CCOc1ccc(/C=C/C(=O)[O-])cc1OCC ZINC000005953497 386818161 /nfs/dbraw/zinc/81/81/61/386818161.db2.gz YDDKWIDLXQIIOH-SOFGYWHQSA-N -1 0 248.278 2.748 40 30 BFEBRM Cc1ccc(/C(=N\[O-])C(F)(F)F)cc1 ZINC000100039870 525940811 /nfs/dbraw/zinc/94/08/11/525940811.db2.gz HWQOIGLJELXUJT-MDWZMJQESA-N -1 0 203.163 2.736 40 30 BFEBRM C[C@@H]1C(=O)C=C2CCCC[C@@H]2[C@@H]1CCC(=O)[O-] ZINC000252516494 526194774 /nfs/dbraw/zinc/19/47/74/526194774.db2.gz SURAKSVUYKMLLE-WCQGTBRESA-N -1 0 236.311 2.803 40 30 biogenic,in-vitro BFEBRM O=C1c2ccccc2-c2ccccc2/C1=N/O ZINC000017285134 342923007 /nfs/dbraw/zinc/92/30/07/342923007.db2.gz SFWCXJFWZCIEFJ-SQFISAMPSA-N -1 0 223.231 2.728 40 30 BFEBRM O=C([O-])/C(Cl)=C(/Cl)C(=O)c1ccccc1 ZINC000012495784 187250911 /nfs/dbraw/zinc/25/09/11/187250911.db2.gz CYIYSHHZHWARAA-FPLPWBNLSA-N -1 0 245.061 2.643 40 30 BFEBRM C=C(C(=O)[O-])[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 ZINC000014619485 187651890 /nfs/dbraw/zinc/65/18/90/187651890.db2.gz ZFHSKBJBODQVBX-AXTRIDKLSA-N -1 0 248.322 2.969 40 30 biogenic,in-vitro BFEBRM C=CCn1c(C(C)=O)cc(C(=O)[O-])c1CCC ZINC000078404587 187911195 /nfs/dbraw/zinc/91/11/95/187911195.db2.gz PDDGGZYBLYWKAO-UHFFFAOYSA-N -1 0 235.283 2.527 40 30 BFEBRM C=C(CSCC(=O)[O-])c1ccccc1 ZINC000001743752 355912934 /nfs/dbraw/zinc/91/29/34/355912934.db2.gz WOWFMJSOQZSJGT-UHFFFAOYSA-N -1 0 208.282 2.518 40 30 BFEBRM C=CCc1cc(C=O)cc(Br)c1[O-] ZINC000090735494 191893291 /nfs/dbraw/zinc/89/32/91/191893291.db2.gz TXVRGESXWPGXLE-UHFFFAOYSA-N -1 0 241.084 2.696 40 30 BFEBRM CC(=O)C=C([O-])c1c(C)[nH]c2ccccc21 ZINC000104126772 384802111 /nfs/dbraw/zinc/80/21/11/384802111.db2.gz FDCJIQPOWYVSHN-GHXNOFRVSA-N -1 0 215.252 2.964 40 30 BFEBRM C=CCOc1c(Cl)c(OC)sc1C(=O)[O-] ZINC000096510977 166422541 /nfs/dbraw/zinc/42/25/41/166422541.db2.gz SUFJQZXGCWPTNC-UHFFFAOYSA-N -1 0 248.687 2.673 40 30 BFEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(C=NO)o1 ZINC000254383770 325749621 /nfs/dbraw/zinc/74/96/21/325749621.db2.gz LAABNBXOMVHIJW-UHFFFAOYSA-N -1 0 245.234 2.761 40 30 BFEBRM CCCCC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000001873159 342713214 /nfs/dbraw/zinc/71/32/14/342713214.db2.gz NAJAGYAQNYFRIU-UHFFFAOYSA-N -1 0 241.312 2.522 40 30 BFEBRM O=C([O-])[C@H](S)c1ccc2ccccc2c1 ZINC000004362805 342747166 /nfs/dbraw/zinc/74/71/66/342747166.db2.gz DGZKIYVMIQKIPB-LLVKDONJSA-N -1 0 218.277 2.895 40 30 BFEBRM O=C([O-])c1ccccc1/N=C\c1ccccc1O ZINC000006665898 342780551 /nfs/dbraw/zinc/78/05/51/342780551.db2.gz AMNAGEKFWSNOTE-DHDCSXOGSA-N -1 0 241.246 2.841 40 30 BFEBRM C=CCSc1cc(C(=O)[O-])ccc1OC ZINC000218300516 187227385 /nfs/dbraw/zinc/22/73/85/187227385.db2.gz DNZFUHKYPWHVGK-UHFFFAOYSA-N -1 0 224.281 2.672 40 30 BFEBRM [O-]/N=C(/Cl)c1ccccc1OC(F)(F)F ZINC000207950461 348839362 /nfs/dbraw/zinc/83/93/62/348839362.db2.gz LCZKSSFWTSEFBD-NTUHNPAUSA-N -1 0 239.580 2.960 40 30 BFEBRM C=C(C)CN(CC(=C)C)C(=S)[S-] ZINC000001675074 187712444 /nfs/dbraw/zinc/71/24/44/187712444.db2.gz XLWUDAFFUIEFNW-UHFFFAOYSA-N -1 0 201.360 2.655 40 30 BFEBRM N#Cc1cccn1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000223742368 181151363 /nfs/dbraw/zinc/15/13/63/181151363.db2.gz YSGADWQJDZIKDS-UHFFFAOYSA-N -1 0 246.653 2.701 40 30 BFEBRM O=C([O-])C(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001691340 383922537 /nfs/dbraw/zinc/92/25/37/383922537.db2.gz MNASQCXSZQNYJN-DUXPYHPUSA-N -1 0 245.061 2.660 40 30 BFEBRM Cc1ccc(C(=O)[O-])cc1/N=C/c1cccn1C ZINC000409096364 385475382 /nfs/dbraw/zinc/47/53/82/385475382.db2.gz JXZVWCVLNPOMDO-OQLLNIDSSA-N -1 0 242.278 2.782 40 30 BFEBRM CCCCCCCC[C@@H](O)CC(=O)[O-] ZINC000085915165 386131110 /nfs/dbraw/zinc/13/11/10/386131110.db2.gz FARPMBPKLYEDIL-SNVBAGLBSA-N -1 0 202.294 2.573 40 30 BFEBRM O=C(C=C([O-])c1ccccc1)c1cccnc1 ZINC000101814612 386537282 /nfs/dbraw/zinc/53/72/82/386537282.db2.gz GRTVREQUHXENGJ-ZROIWOOFSA-N -1 0 225.247 2.863 40 30 BFEBRM COc1c(Cl)cc(/C=N\O)cc1Cl ZINC000107731997 387036680 /nfs/dbraw/zinc/03/66/80/387036680.db2.gz YNPYHGQQPWZXBE-WCIBSUBMSA-N -1 0 220.055 2.810 40 30 BFEBRM O=C([O-])c1cccc2c1/C(=N\O)c1ccccc1-2 ZINC000084466211 398041085 /nfs/dbraw/zinc/04/10/85/398041085.db2.gz UQMFETDKXJWZDS-SQFISAMPSA-N -1 0 239.230 2.592 40 30 BFEBRM O=C(CC(=S)[S-])c1ccc(F)cc1 ZINC000100041234 526315578 /nfs/dbraw/zinc/31/55/78/526315578.db2.gz IYQKOVCOJUCXCM-UHFFFAOYSA-N -1 0 214.286 2.709 40 30 BFEBRM O=C([O-])[C@@H](S)c1ccc2ccccc2c1 ZINC000008581322 342800955 /nfs/dbraw/zinc/80/09/55/342800955.db2.gz DGZKIYVMIQKIPB-NSHDSACASA-N -1 0 218.277 2.895 40 30 BFEBRM C[Si](C)(C)C#Cc1ccccc1C(=O)[O-] ZINC000169807654 187227253 /nfs/dbraw/zinc/22/72/53/187227253.db2.gz QNIRFRFJUNXYMH-UHFFFAOYSA-N -1 0 218.328 2.614 40 30 BFEBRM O=C([O-])c1ccc(C=NNc2ccccc2)cc1 ZINC000013351317 343079410 /nfs/dbraw/zinc/07/94/10/343079410.db2.gz HOISUZKVWWPRAA-XNTDXEJSSA-N -1 0 240.262 2.831 40 30 BFEBRM COc1ccc(O)c(/C=N/c2ccccc2O)c1 ZINC000003122928 187246504 /nfs/dbraw/zinc/24/65/04/187246504.db2.gz ZSKAQEGIDOMWSO-OQLLNIDSSA-N -1 0 243.262 2.857 40 30 BFEBRM O=C1CCCC(=O)C1=C([O-])c1ccccc1F ZINC000034416839 346270298 /nfs/dbraw/zinc/27/02/98/346270298.db2.gz XPPXFOPYSJHEKS-UHFFFAOYSA-N -1 0 234.226 2.574 40 30 BFEBRM CC(C)(C)C(=O)C=CNc1ccc(C(=O)[O-])cc1 ZINC000104911580 191122097 /nfs/dbraw/zinc/12/20/97/191122097.db2.gz JSIQBGBRGGPCIG-HJWRWDBZSA-N -1 0 247.294 2.926 40 30 BFEBRM N#C/C(=N\[O-])c1nc(-c2ccc(F)cc2)cs1 ZINC000100921588 181024882 /nfs/dbraw/zinc/02/48/82/181024882.db2.gz DHDKUEHKQOOXKD-OQLLNIDSSA-N -1 0 247.254 2.651 40 30 BFEBRM CC(C)(C)C(=O)/C(=C\C(=O)[O-])C(C)(C)C ZINC000001599887 383909146 /nfs/dbraw/zinc/90/91/46/383909146.db2.gz GVJDDIHGDNPQGW-BQYQJAHWSA-N -1 0 212.289 2.659 40 30 BFEBRM C=CCn1c(CCCC)ccc1C(=O)[O-] ZINC000226026936 384928262 /nfs/dbraw/zinc/92/82/62/384928262.db2.gz PDOLHKNXXYEVEG-UHFFFAOYSA-N -1 0 207.273 2.715 40 30 BFEBRM Cc1c(/N=C/c2cccn2C)cccc1C(=O)[O-] ZINC000409108485 385482916 /nfs/dbraw/zinc/48/29/16/385482916.db2.gz UPLDYWFFWWJNHW-OQLLNIDSSA-N -1 0 242.278 2.782 40 30 BFEBRM CCCCCCCC(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000102008452 387054462 /nfs/dbraw/zinc/05/44/62/387054462.db2.gz SZUMGHGZFKDFPU-GFCCVEGCSA-N -1 0 243.347 2.572 40 30 in-vitro BFEBRM Cc1cc(C#N)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000223715464 387131199 /nfs/dbraw/zinc/13/11/99/387131199.db2.gz HEPCSOLSUZHORD-UHFFFAOYSA-N -1 0 240.262 2.664 40 30 BFEBRM CC=CCC1=C([O-])c2ccccc2C(=O)C1=O ZINC000008627344 491087192 /nfs/dbraw/zinc/08/71/92/491087192.db2.gz VKFLFQDQIQVZMK-NSCUHMNNSA-N -1 0 228.247 2.844 40 30 BFEBRM CCCCCCCc1n[n-]c(=S)o1 ZINC000002392237 342720080 /nfs/dbraw/zinc/72/00/80/342720080.db2.gz XDBMHZSJUYNNQP-UHFFFAOYSA-N -1 0 200.307 2.871 40 30 BFEBRM O=[N+]([O-])c1ccc(/C(=N/[O-])c2cccs2)cc1 ZINC000030836378 343209006 /nfs/dbraw/zinc/20/90/06/343209006.db2.gz QLVNSRHSACIMSV-QXMHVHEDSA-N -1 0 248.263 2.883 40 30 BFEBRM O=C([O-])c1ccc(C=NNc2ccccc2)cc1 ZINC000031738383 343223453 /nfs/dbraw/zinc/22/34/53/343223453.db2.gz HOISUZKVWWPRAA-GDNBJRDFSA-N -1 0 240.262 2.831 40 30 BFEBRM CC(=N[O-])C(C)N=Nc1ccccc1Cl ZINC000104203646 187292058 /nfs/dbraw/zinc/29/20/58/187292058.db2.gz QDTSUZGBUVBNEC-BKKXBQFWSA-N -1 0 225.679 2.978 40 30 BFEBRM CC(=NNc1ccccc1Cl)/C(C)=N/O ZINC000104203649 187292137 /nfs/dbraw/zinc/29/21/37/187292137.db2.gz QDTSUZGBUVBNEC-FHGRNIPQSA-N -1 0 225.679 2.978 40 30 BFEBRM N#C[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000585656344 345468587 /nfs/dbraw/zinc/46/85/87/345468587.db2.gz XELAKGFOSHQOKP-SSDOTTSWSA-N -1 0 244.077 2.760 40 30 BFEBRM CCn1cccc1/C=N/c1cccc(C(=O)[O-])c1 ZINC000408933433 346348558 /nfs/dbraw/zinc/34/85/58/346348558.db2.gz JPRMJNZLJXMGEH-XNTDXEJSSA-N -1 0 242.278 2.957 40 30 BFEBRM CCCCCCCCC[C@@](C)(O)C(=O)[O-] ZINC000002046522 346492632 /nfs/dbraw/zinc/49/26/32/346492632.db2.gz PDCBURVZZNAAPE-GFCCVEGCSA-N -1 0 216.321 2.963 40 30 BFEBRM C=CCSc1ccc(OC)c(C(=O)[O-])c1 ZINC000218300972 188251539 /nfs/dbraw/zinc/25/15/39/188251539.db2.gz WRPLNFVDBFKVDL-UHFFFAOYSA-N -1 0 224.281 2.672 40 30 BFEBRM CC(C)(C)c1ccc(C(=O)/C=C\C(=O)[O-])cc1 ZINC000033364638 188284372 /nfs/dbraw/zinc/28/43/72/188284372.db2.gz APBQKTQKFFYBES-HJWRWDBZSA-N -1 0 232.279 2.808 40 30 BFEBRM CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC(=O)[O-])C2 ZINC000100633966 188334500 /nfs/dbraw/zinc/33/45/00/188334500.db2.gz OAFMMSVDHUDLTL-MJBZXSOHSA-N -1 0 211.261 2.883 40 30 BFEBRM N#Cc1cccc(-c2ccccc2C(=O)[O-])c1 ZINC000002528941 181133764 /nfs/dbraw/zinc/13/37/64/181133764.db2.gz GWQJJXUNSIGDAC-UHFFFAOYSA-N -1 0 223.231 2.923 40 30 BFEBRM O=CC/C=C\CCCCCCCC(=O)[O-] ZINC000100072760 384614085 /nfs/dbraw/zinc/61/40/85/384614085.db2.gz KIHXTOVLSZRTHJ-ALCCZGGFSA-N -1 0 212.289 2.947 40 30 in-vitro BFEBRM O=[N+]([O-])c1cccc2c1/C(=N/[O-])c1ccccc1-2 ZINC000104085904 384797902 /nfs/dbraw/zinc/79/79/02/384797902.db2.gz IREFCDMUZQMTKX-BUHFOSPRSA-N -1 0 240.218 2.802 40 30 BFEBRM C=CCOc1c(Cl)csc1C(=O)[O-] ZINC000096510951 166422912 /nfs/dbraw/zinc/42/29/12/166422912.db2.gz YQQOKBNXHNXPLT-UHFFFAOYSA-N -1 0 218.661 2.665 40 30 BFEBRM C[C@@H]1C(=O)C=C2CCCC[C@H]2[C@H]1CCC(=O)[O-] ZINC000230140887 176041933 /nfs/dbraw/zinc/04/19/33/176041933.db2.gz SURAKSVUYKMLLE-ZMLRMANQSA-N -1 0 236.311 2.803 40 30 biogenic,in-vitro BFEBRM Cc1cc(Cl)cc([C@H](S)C(=O)[O-])c1C#N ZINC000008626847 491087220 /nfs/dbraw/zinc/08/72/20/491087220.db2.gz GKENIEODGMDHFJ-VIFPVBQESA-N -1 0 241.699 2.576 40 30 BFEBRM CC(C)(C)C(=O)C=CNc1ccccc1C(=O)[O-] ZINC000409180618 534408766 /nfs/dbraw/zinc/40/87/66/534408766.db2.gz YDUPSUVJOWOCTQ-CMDGGOBGSA-N -1 0 247.294 2.926 40 30 BFEBRM CC(C)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000100685317 519558416 /nfs/dbraw/zinc/55/84/16/519558416.db2.gz LHLQVTCXGQBUMQ-UHFFFAOYSA-N -1 0 216.236 2.534 40 30 BFEBRM O=C([O-])C(S)(c1ccccc1)c1ccccc1 ZINC000000332258 342683637 /nfs/dbraw/zinc/68/36/37/342683637.db2.gz JQCAMTODVTZCAE-UHFFFAOYSA-N -1 0 244.315 2.945 40 30 BFEBRM CCCCCCCC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000001665715 342707664 /nfs/dbraw/zinc/70/76/64/342707664.db2.gz SZUMGHGZFKDFPU-LBPRGKRZSA-N -1 0 243.347 2.572 40 30 BFEBRM O=C([O-])c1ccccc1/C=N\N1CCCCCC1 ZINC000012416689 342851857 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